6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide

C30H36F3N3O4 — CID 161133351

About 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide

6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 161133351) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 161133351
• Molecular Formula: C30H36F3N3O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.27
• IUPAC Name: 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(C2(O)CCC(CC3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
• InChI: InChI=1S/C30H36F3N3O4/c1-35(2)28(39)23-6-8-26(34-18-23)29(40)13-10-20(11-14-29)16-21-12-15-36(19-21)27(38)9-7-25(37)22-4-3-5-24(17-22)30(31,32)33/h3-6,8,17-18,20-21,40H,7,9-16,19H2,1-2H3
• InChIKey: UMMFFEYPEADXPX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide (CID 161133351) is 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(C2(O)CCC(CC3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1.

What is the InChIKey of 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is UMMFFEYPEADXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c1-35(2)28(39)23-6-8-26(34-18-23)29(40)13-10-20(11-14-29)16-21-12-15-36(19-21)27(38)9-7-25(37)22-4-3-5-24(17-22)30(31,32)33/h3-6,8,17-18,20-21,40H,7,9-16,19H2,1-2H3.

What are the key properties of 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide?

6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 161133351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).